Specifically, the structure relaxations are performed using a PyTorch implementation of the Atomic Simulation Environment's (ASE) [1]} L-BFGS optimizer. Relaxations were terminated when a max-absolute per-atom force of 0.01 eV/\(\mbox{\normalfont Å}\)  or 200 simulation steps, whichever comes first. All DFT calculations were performed in the Vienna Ab Initio Simulation Package (VASP) [2]}, [3]}, [4]}. Both ASE and VASP are popular packages within the computational chemistry and catalysis communities.
